{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.960009 0.895525 0.607914 ] [ 0.595552 0.595611 0.751207 ] [ 0.233174 0.102529 0.402279 ] [ 0.137524 0.605783 0.469302 ] [ 0.266826 0.397471 0.597721 ] [ 0.460009 0.604475 0.107914 ] [ 0.637524 0.894217 0.969302 ] [ 0.539991 0.604475 0.392086 ] [ 0.733174 0.397471 0.902279 ] [ 0.039991 0.895525 0.892086 ] [ 0.862476 0.605783 0.030698 ] [ 0.766826 0.102529 0.097721 ] [ 0.404448 0.595611 0.748793 ] [ 0.904448 0.904389 0.248793 ] [ 0.095552 0.904389 0.251207 ] [ 0.362476 0.894217 0.530698 ] [ 0.460009 0.395525 0.607914 ] [ 0.095552 0.095611 0.751207 ] [ 0.733174 0.602529 0.402279 ] [ 0.637524 0.105783 0.469302 ] [ 0.766826 0.897471 0.597721 ] [ 0.960009 0.104475 0.107914 ] [ 0.137524 0.394217 0.969302 ] [ 0.039991 0.104475 0.392086 ] [ 0.233174 0.897471 0.902279 ] [ 0.539991 0.395525 0.892086 ] [ 0.362476 0.105783 0.030698 ] [ 0.266826 0.602529 0.097721 ] [ 0.904448 0.095611 0.748793 ] [ 0.404448 0.404389 0.248793 ] [ 0.595552 0.404389 0.251207 ] [ 0.862476 0.394217 0.530698 ] [ 0.645577 0.554381 0.970222 ] [ 0.470399 0.727345 0.62786 ] [ 0.404999 0.261533 0.749188 ] [ 0.854423 0.945619 0.029778 ] [ 0.105594 0.550899 0.270523 ] [ 0.926474 0.085422 0.909394 ] [ 0.404999 0.738467 0.249188 ] [ 0.945413 0.738896 0.953015 ] [ 0.445413 0.761104 0.453015 ] [ 0.706885 0.212021 0.230245 ] [ 0.963552 0.439147 0.113075 ] [ 0.036448 0.439147 0.386925 ] [ 0.095001 0.761533 0.750812 ] [ 0.565303 0.905146 0.570124 ] [ 0.769398 0.260278 0.601719 ] [ 0.926474 0.914578 0.409394 ] [ 0.802939 0.939958 0.796002 ] [ 0.721325 0.914663 0.395682 ] [ 0.315662 0.884499 0.309158 ] [ 0.706885 0.787979 0.730245 ] [ 0.573526 0.414578 0.090606 ] [ 0.029601 0.772655 0.37214 ] [ 0.565303 0.094854 0.070124 ] [ 0.054587 0.738896 0.546985 ] [ 0.554587 0.761104 0.046985 ] [ 0.854423 0.054381 0.529778 ] [ 0.684338 0.884499 0.190842 ] [ 0.815662 0.615501 0.809158 ] [ 0.697061 0.560042 0.203998 ] [ 0.934697 0.594854 0.429876 ] [ 0.970399 0.772655 0.12786 ] [ 0.8576 0.262134 0.030953 ] [ 0.529601 0.727345 0.87214 ] [ 0.573526 0.585422 0.590606 ] [ 0.778675 0.585337 0.604318 ] [ 0.802939 0.060042 0.296002 ] [ 0.793115 0.712021 0.269755 ] [ 0.894406 0.550899 0.229477 ] [ 0.8576 0.737866 0.530953 ] [ 0.730602 0.239722 0.398281 ] [ 0.6424 0.237866 0.969047 ] [ 0.6424 0.762134 0.469047 ] [ 0.697061 0.439958 0.703998 ] [ 0.394406 0.949101 0.729477 ] [ 0.184338 0.615501 0.690842 ] [ 0.934697 0.405146 0.929876 ] [ 0.721325 0.085337 0.895682 ] [ 0.769398 0.739722 0.101719 ] [ 0.095001 0.238467 0.250812 ] [ 0.645577 0.445619 0.470222 ] [ 0.463552 0.060853 0.613075 ] [ 0.793115 0.287979 0.769755 ] [ 0.536448 0.060853 0.886925 ] [ 0.778675 0.414663 0.104318 ] [ 0.730602 0.760278 0.898281 ] [ 0.605594 0.949101 0.770523 ] [ 0.145577 0.054381 0.970222 ] [ 0.970399 0.227345 0.62786 ] [ 0.904999 0.761533 0.749188 ] [ 0.354423 0.445619 0.029778 ] [ 0.605594 0.050899 0.270523 ] [ 0.426474 0.585422 0.909394 ] [ 0.904999 0.238467 0.249188 ] [ 0.445413 0.238896 0.953015 ] [ 0.945413 0.261104 0.453015 ] [ 0.206885 0.712021 0.230245 ] [ 0.463552 0.939147 0.113075 ] [ 0.536448 0.939147 0.386925 ] [ 0.595001 0.261533 0.750812 ] [ 0.065303 0.405146 0.570124 ] [ 0.269398 0.760278 0.601719 ] [ 0.426474 0.414578 0.409394 ] [ 0.302939 0.439958 0.796002 ] [ 0.221325 0.414663 0.395682 ] [ 0.815662 0.384499 0.309158 ] [ 0.206885 0.287979 0.730245 ] [ 0.073526 0.914578 0.090606 ] [ 0.529601 0.272655 0.37214 ] [ 0.065303 0.594854 0.070124 ] [ 0.554587 0.238896 0.546985 ] [ 0.054587 0.261104 0.046985 ] [ 0.354423 0.554381 0.529778 ] [ 0.184338 0.384499 0.190842 ] [ 0.315662 0.115501 0.809158 ] [ 0.197061 0.060042 0.203998 ] [ 0.434697 0.094854 0.429876 ] [ 0.470399 0.272655 0.12786 ] [ 0.3576 0.762134 0.030953 ] [ 0.029601 0.227345 0.87214 ] [ 0.073526 0.085422 0.590606 ] [ 0.278675 0.085337 0.604318 ] [ 0.302939 0.560042 0.296002 ] [ 0.293115 0.212021 0.269755 ] [ 0.394406 0.050899 0.229477 ] [ 0.3576 0.237866 0.530953 ] [ 0.230602 0.739722 0.398281 ] [ 0.1424 0.737866 0.969047 ] [ 0.1424 0.262134 0.469047 ] [ 0.197061 0.939958 0.703998 ] [ 0.894406 0.449101 0.729477 ] [ 0.684338 0.115501 0.690842 ] [ 0.434697 0.905146 0.929876 ] [ 0.221325 0.585337 0.895682 ] [ 0.269398 0.239722 0.101719 ] [ 0.595001 0.738467 0.250812 ] [ 0.145577 0.945619 0.470222 ] [ 0.963552 0.560853 0.613075 ] [ 0.293115 0.787979 0.769755 ] [ 0.036448 0.560853 0.886925 ] [ 0.278675 0.914663 0.104318 ] [ 0.230602 0.260278 0.898281 ] [ 0.105594 0.449101 0.770523 ] [ 0.627887 0.083572 0.098619 ] [ 0.884171 0.395609 0.252197 ] [ 0.799883 0.893402 0.438209 ] [ 0.198688 0.631677 0.531769 ] [ 0.450658 0.642904 0.231025 ] [ 0.68706 0.189269 0.972986 ] [ 0.658686 0.550498 0.905511 ] [ 0.739692 0.790344 0.680598 ] [ 0.18706 0.310731 0.472986 ] [ 0.872113 0.583572 0.401381 ] [ 0.717031 0.424702 0.660754 ] [ 0.435222 0.968391 0.681036 ] [ 0.854289 0.766624 0.302183 ] [ 0.266649 0.003077 0.504453 ] [ 0.973204 0.401599 0.338777 ] [ 0.782969 0.924702 0.839246 ] [ 0.527195 0.701499 0.654223 ] [ 0.549342 0.642904 0.268975 ] [ 0.548236 0.51 0.135147 ] [ 0.011905 0.58768 0.058911 ] [ 0.905064 0.789868 0.53637 ] [ 0.638569 0.686008 0.782188 ] [ 0.841314 0.050498 0.594489 ] [ 0.391939 0.764587 0.557085 ] [ 0.891939 0.735413 0.057085 ] [ 0.700117 0.393402 0.061791 ] [ 0.739692 0.209656 0.180598 ] [ 0.181387 0.791614 0.846094 ] [ 0.872113 0.416428 0.901381 ] [ 0.026796 0.401599 0.161223 ] [ 0.822994 0.522407 0.917341 ] [ 0.88055 0.796967 0.925352 ] [ 0.936083 0.092978 0.006094 ] [ 0.760308 0.290344 0.819402 ] [ 0.027195 0.798501 0.154223 ] [ 0.361431 0.686008 0.717812 ] [ 0.548236 0.49 0.635147 ] [ 0.663741 0.084378 0.297375 ] [ 0.233351 0.496923 0.495547 ] [ 0.384171 0.104391 0.752197 ] [ 0.698688 0.868323 0.031769 ] [ 0.318613 0.708386 0.153906 ] [ 0.497437 0.261109 0.964558 ] [ 0.645711 0.733376 0.697817 ] [ 0.988095 0.58768 0.441089 ] [ 0.905064 0.210132 0.03637 ] [ 0.173636 0.054327 0.252503 ] [ 0.841314 0.949502 0.094489 ] [ 0.744901 0.634508 0.123581 ] [ 0.951764 0.99 0.864853 ] [ 0.563917 0.407022 0.993906 ] [ 0.760308 0.709656 0.319402 ] [ 0.700117 0.606598 0.561791 ] [ 0.002563 0.761109 0.535442 ] [ 0.177006 0.522407 0.582659 ] [ 0.472805 0.701499 0.845777 ] [ 0.950658 0.857096 0.731025 ] [ 0.564778 0.968391 0.818964 ] [ 0.755099 0.134508 0.376419 ] [ 0.61945 0.703033 0.074648 ] [ 0.942676 0.026649 0.603678 ] [ 0.354337 0.885828 0.302654 ] [ 0.058039 0.604988 0.451312 ] [ 0.861431 0.813992 0.217812 ] [ 0.473204 0.098401 0.838777 ] [ 0.766649 0.496923 0.004453 ] [ 0.818613 0.791614 0.653906 ] [ 0.935222 0.531609 0.181036 ] [ 0.608061 0.764587 0.942915 ] [ 0.049342 0.857096 0.768975 ] [ 0.145663 0.614172 0.697346 ] [ 0.744901 0.365492 0.623581 ] [ 0.936083 0.907022 0.506094 ] [ 0.108061 0.735413 0.442915 ] [ 0.836259 0.415622 0.702625 ] [ 0.681387 0.708386 0.346094 ] [ 0.782969 0.075298 0.339246 ] [ 0.11945 0.796967 0.574648 ] [ 0.526796 0.098401 0.661223 ] [ 0.836259 0.584378 0.202625 ] [ 0.81294 0.310731 0.027014 ] [ 0.557324 0.473351 0.396322 ] [ 0.799883 0.106598 0.938209 ] [ 0.594936 0.289868 0.96363 ] [ 0.615829 0.104391 0.747803 ] [ 0.138569 0.813992 0.282188 ] [ 0.645711 0.266624 0.197817 ] [ 0.733351 0.003077 0.995547 ] [ 0.972805 0.798501 0.345777 ] [ 0.497437 0.738891 0.464558 ] [ 0.38055 0.703033 0.425352 ] [ 0.663741 0.915622 0.797375 ] [ 0.673636 0.445673 0.752503 ] [ 0.558039 0.895012 0.951312 ] [ 0.002563 0.238891 0.035442 ] [ 0.677006 0.977593 0.082659 ] [ 0.441961 0.895012 0.548688 ] [ 0.942676 0.973351 0.103678 ] [ 0.645663 0.885828 0.197346 ] [ 0.941961 0.604988 0.048688 ] [ 0.826364 0.054327 0.247497 ] [ 0.326364 0.445673 0.747497 ] [ 0.854289 0.233376 0.802183 ] [ 0.658686 0.449502 0.405511 ] [ 0.627887 0.916428 0.598619 ] [ 0.854337 0.614172 0.802654 ] [ 0.557324 0.526649 0.896322 ] [ 0.115829 0.395609 0.247803 ] [ 0.322994 0.977593 0.417341 ] [ 0.717031 0.575298 0.160754 ] [ 0.801312 0.631677 0.968231 ] [ 0.755099 0.865492 0.876419 ] [ 0.951764 0.01 0.364853 ] [ 0.301312 0.868323 0.468231 ] [ 0.31294 0.189269 0.527014 ] [ 0.064778 0.531609 0.318964 ] [ 0.594936 0.710132 0.46363 ] [ 0.563917 0.592978 0.493906 ] [ 0.511905 0.91232 0.558911 ] [ 0.488095 0.91232 0.941089 ] [ 0.127887 0.583572 0.098619 ] [ 0.384171 0.895609 0.252197 ] [ 0.299883 0.393402 0.438209 ] [ 0.698688 0.131677 0.531769 ] [ 0.950658 0.142904 0.231025 ] [ 0.18706 0.689269 0.972986 ] [ 0.158686 0.050498 0.905511 ] [ 0.239692 0.290344 0.680598 ] [ 0.68706 0.810731 0.472986 ] [ 0.372113 0.083572 0.401381 ] [ 0.217031 0.924702 0.660754 ] [ 0.935222 0.468391 0.681036 ] [ 0.354289 0.266624 0.302183 ] [ 0.766649 0.503077 0.504453 ] [ 0.473204 0.901599 0.338777 ] [ 0.282969 0.424702 0.839246 ] [ 0.027195 0.201499 0.654223 ] [ 0.049342 0.142904 0.268975 ] [ 0.048236 0.01 0.135147 ] [ 0.511905 0.08768 0.058911 ] [ 0.405064 0.289868 0.53637 ] [ 0.138569 0.186008 0.782188 ] [ 0.341314 0.550498 0.594489 ] [ 0.891939 0.264587 0.557085 ] [ 0.391939 0.235413 0.057085 ] [ 0.200117 0.893402 0.061791 ] [ 0.239692 0.709656 0.180598 ] [ 0.681387 0.291614 0.846094 ] [ 0.372113 0.916428 0.901381 ] [ 0.526796 0.901599 0.161223 ] [ 0.322994 0.022407 0.917341 ] [ 0.38055 0.296967 0.925352 ] [ 0.436083 0.592978 0.006094 ] [ 0.260308 0.790344 0.819402 ] [ 0.527195 0.298501 0.154223 ] [ 0.861431 0.186008 0.717812 ] [ 0.048236 0.99 0.635147 ] [ 0.163741 0.584378 0.297375 ] [ 0.733351 0.996923 0.495547 ] [ 0.884171 0.604391 0.752197 ] [ 0.198688 0.368323 0.031769 ] [ 0.818613 0.208386 0.153906 ] [ 0.997437 0.761109 0.964558 ] [ 0.145711 0.233376 0.697817 ] [ 0.488095 0.08768 0.441089 ] [ 0.405064 0.710132 0.03637 ] [ 0.673636 0.554327 0.252503 ] [ 0.341314 0.449502 0.094489 ] [ 0.244901 0.134508 0.123581 ] [ 0.451764 0.49 0.864853 ] [ 0.063917 0.907022 0.993906 ] [ 0.260308 0.209656 0.319402 ] [ 0.200117 0.106598 0.561791 ] [ 0.502563 0.261109 0.535442 ] [ 0.677006 0.022407 0.582659 ] [ 0.972805 0.201499 0.845777 ] [ 0.450658 0.357096 0.731025 ] [ 0.064778 0.468391 0.818964 ] [ 0.255099 0.634508 0.376419 ] [ 0.11945 0.203033 0.074648 ] [ 0.442676 0.526649 0.603678 ] [ 0.854337 0.385828 0.302654 ] [ 0.558039 0.104988 0.451312 ] [ 0.361431 0.313992 0.217812 ] [ 0.973204 0.598401 0.838777 ] [ 0.266649 0.996923 0.004453 ] [ 0.318613 0.291614 0.653906 ] [ 0.435222 0.031609 0.181036 ] [ 0.108061 0.264587 0.942915 ] [ 0.549342 0.357096 0.768975 ] [ 0.645663 0.114172 0.697346 ] [ 0.244901 0.865492 0.623581 ] [ 0.436083 0.407022 0.506094 ] [ 0.608061 0.235413 0.442915 ] [ 0.336259 0.915622 0.702625 ] [ 0.181387 0.208386 0.346094 ] [ 0.282969 0.575298 0.339246 ] [ 0.61945 0.296967 0.574648 ] [ 0.026796 0.598401 0.661223 ] [ 0.336259 0.084378 0.202625 ] [ 0.31294 0.810731 0.027014 ] [ 0.057324 0.973351 0.396322 ] [ 0.299883 0.606598 0.938209 ] [ 0.094936 0.789868 0.96363 ] [ 0.115829 0.604391 0.747803 ] [ 0.638569 0.313992 0.282188 ] [ 0.145711 0.766624 0.197817 ] [ 0.233351 0.503077 0.995547 ] [ 0.472805 0.298501 0.345777 ] [ 0.997437 0.238891 0.464558 ] [ 0.88055 0.203033 0.425352 ] [ 0.163741 0.415622 0.797375 ] [ 0.173636 0.945673 0.752503 ] [ 0.058039 0.395012 0.951312 ] [ 0.502563 0.738891 0.035442 ] [ 0.177006 0.477593 0.082659 ] [ 0.941961 0.395012 0.548688 ] [ 0.442676 0.473351 0.103678 ] [ 0.145663 0.385828 0.197346 ] [ 0.441961 0.104988 0.048688 ] [ 0.326364 0.554327 0.247497 ] [ 0.826364 0.945673 0.747497 ] [ 0.354289 0.733376 0.802183 ] [ 0.158686 0.949502 0.405511 ] [ 0.127887 0.416428 0.598619 ] [ 0.354337 0.114172 0.802654 ] [ 0.057324 0.026649 0.896322 ] [ 0.615829 0.895609 0.247803 ] [ 0.822994 0.477593 0.417341 ] [ 0.217031 0.075298 0.160754 ] [ 0.301312 0.131677 0.968231 ] [ 0.255099 0.365492 0.876419 ] [ 0.451764 0.51 0.364853 ] [ 0.801312 0.368323 0.468231 ] [ 0.81294 0.689269 0.527014 ] [ 0.564778 0.031609 0.318964 ] [ 0.094936 0.210132 0.46363 ] [ 0.063917 0.092978 0.493906 ] [ 0.011905 0.41232 0.558911 ] [ 0.988095 0.41232 0.941089 ] ] } "species" { "source-value" [ "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 52.2498016722 "source-unit" "angstrom" } "b" { "source-value" 11.7959137665 "source-unit" "angstrom" } "c" { "source-value" 27.970796389 "source-unit" "angstrom" } "beta" { "source-value" 158.939838093 "source-unit" "degree" } }